2,1,3-benzoxadiazole-5-carboxylic acid

• ChemBase ID: 28172
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: c12c(non2)ccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
• InChIKey: WZUFYJFTOVGJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-5-carboxylic acid
• IUPAC Traditional name: 2,1,3-benzoxadiazole-5-carboxylic acid
• Synonyms: 2,1,3-Benzoxadiazole-5-carboxylic acid; 2,1,3-Benzoxadiazole-5-carboxylic acid; 2,1,3-Benzoxadiazole-5-carboxylic acid; Benzofurazan-5-carboxylic acid 97%; Benzo[c][1,2,5]oxadiazole-5-carboxylic acid; 苯并呋咱-5-羧酸

Database IDs

• CAS Number: 19155-88-5
• MDL Number: MFCD00276977
• PubChem SID: 160991479; 24879567
• PubChem CID: 2735454

CALCULATED PROPERTIES

• Acid pKa: 3.7465923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7729487
• LogD (pH = 7.4): -2.3052504
• Log P: 0.9808514
• Molar Refractivity: 39.391 cm^3
• Polarizability: 15.358046 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H4N2O3

DETAILS

Sigma Aldrich - 556610

Packaging
500 mg in glass bottle